3-[[4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid

C31H38ClN3O4 — CID 70900222

About 3-[[4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid

3-[[4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid (PubChem CID 70900222) has the molecular formula C31H38ClN3O4 and a molecular weight of 552.12 g/mol. Its IUPAC name is 3-[[4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid
• PubChem CID: 70900222
• Molecular Formula: C31H38ClN3O4
• Molecular Weight: 552.12 g/mol
• Exact Mass: 551.26
• IUPAC Name: 3-[[4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid
• SMILES: CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(Cl)cc2)=NC12CCC(C(C)C)CC2
• InChI: InChI=1S/C31H38ClN3O4/c1-4-5-26(22-6-8-24(9-7-22)29(38)33-19-16-27(36)37)35-30(39)28(23-10-12-25(32)13-11-23)34-31(35)17-14-21(15-18-31)20(2)3/h6-13,20-21,26H,4-5,14-19H2,1-3H3,(H,33,38)(H,36,37)
• InChIKey: WMDMVBRIXMQWIE-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.12
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid (CID 70900222) is 3-[[4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(Cl)cc2)=NC12CCC(C(C)C)CC2.

What is the InChIKey of 3-[[4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid?

The InChIKey is WMDMVBRIXMQWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O4/c1-4-5-26(22-6-8-24(9-7-22)29(38)33-19-16-27(36)37)35-30(39)28(23-10-12-25(32)13-11-23)34-31(35)17-14-21(15-18-31)20(2)3/h6-13,20-21,26H,4-5,14-19H2,1-3H3,(H,33,38)(H,36,37).

What are the key properties of 3-[[4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid?

3-[[4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid has a molecular weight of 552.12 g/mol, XLogP of 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 70900222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).